Information card for entry 1508917

Structure parameters

• Formula: C49 H54 Cl2 Cu2 N12 S4
• Calculated formula: C49 H54 Cl2 Cu2 N12 S4
• SMILES: [Cu]123[N](N=C(S2)N2CCCC2)=C(C(=[N]3N=C(S1)N1CCCC1)c1ccccc1)c1ccccc1.ClCCl
• Title of publication: In Vitro and in Vivo Anticancer Activity of Copper Bis(thiosemicarbazone) Complexes.
• Authors of publication: Palanimuthu, Duraippandi; Shinde, Sridevi Vijay; Somasundaram, Kumaravel; Samuelson, Ashoka G.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2013
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 722 - 734
• a: 15.1825 ± 0.0009 Å
• b: 11.7338 ± 0.0006 Å
• c: 29.6982 ± 0.0017 Å
• α: 90°
• β: 100.534 ± 0.004°
• γ: 90°
• Cell volume: 5201.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No